4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C13H17F3N2 — CID 144950941

IUPAC4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC[C@@H](C)CNC1=CC=C(C#N)C(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2/c1-3-9(2)8-18-11-5-4-10(7-17)12(6-11)13(14,15)16/h4-5,9,12,18H,3,6,8H2,1-2H3/t9-,12?/m1/s1
InChIKeyJHRINYMSLPTFJI-PKEIRNPWSA-N
MW258.29 g/mol
LogP3.54
Rot. Bonds4

About 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 144950941) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID144950941
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC[C@@H](C)CNC1=CC=C(C#N)C(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2/c1-3-9(2)8-18-11-5-4-10(7-17)12(6-11)13(14,15)16/h4-5,9,12,18H,3,6,8H2,1-2H3/t9-,12?/m1/s1
InChIKeyJHRINYMSLPTFJI-PKEIRNPWSA-N
XLogP3.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-Methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile
CID 143291059
(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile
CID 146255221
3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile
CID 163582066
2,5-difluoro-4-[(2S)-4-[[(Z)-prop-1-enyl]amino]pent-4-en-2-yl]cyclopenta-1,4-diene-1-carbonitrile
CID 173856152
4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 176984458
5-Amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile
CID 148992394
3-Fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile
CID 154689470
(2Z,4Z)-N-butyl-1,1,1-trifluoro-5,6-dimethylocta-2,4-dien-2-amine
CID 162600980
4-Amino-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 162608278
2-[2-(3-Methyl-1,2-dihydropyridin-6-yl)ethyl]pentanenitrile
CID 131995056
4-(4,4-Dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile
CID 142179315
4-(Ethylamino)-3-methylcyclohexa-1,3-diene-1-carbonitrile
CID 142860669

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 144950941) is 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is CC[C@@H](C)CNC1=CC=C(C#N)C(C(F)(F)F)C1.
What is the InChIKey of 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is JHRINYMSLPTFJI-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-3-9(2)8-18-11-5-4-10(7-17)12(6-11)13(14,15)16/h4-5,9,12,18H,3,6,8H2,1-2H3/t9-,12?/m1/s1.
What are the key properties of 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 258.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-methylbutyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 144950941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).